N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase ID: 446839
• Molecular Formular: C20H19N5O3S
• Molecular Mass: 409.46156
• Monoisotopic Mass: 409.12086049
• SMILES: n1nc(ccc1c1cc2c(OC(C2)CNC(=O)CSc2ncccn2)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)CSc1ncccn1
• InChI: InChI=1S/C20H19N5O3S/c1-27-19-6-4-16(24-25-19)13-3-5-17-14(9-13)10-15(28-17)11-23-18(26)12-29-20-21-7-2-8-22-20/h2-9,15H,10-12H2,1H3,(H,23,26)
• InChIKey: HWMJXFQXYWXXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrimidin-2-ylsulfanyl)acetamide
• Synonyms: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-pyrimidinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455164
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9561695
• LogD (pH = 7.4): 1.9562452
• Log P: 1.9562463
• Molar Refractivity: 111.1576 cm^3
• Polarizability: 43.2629 Å^3
• Polar Surface Area: 99.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.74
• LOG S: -4.99
• Polar Surface Area: 99.12 Å^2
• Rotatable Bonds: 6